MMsINC Database Search


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MMsINC code: MMs01176692

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O=C(N(CC1CCCCC1)Cc1cccnc1)c1cc2nccnc2cc1

InChI:

InChI=1/C22H24N4O/c27-22(19-8-9-20-21(13-19)25-12-11-24-20)26(15-17-5-2-1-3-6-17)16-18-7-4-10-23-14-18/h4,7-14,17H,1-3,5-6,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.524 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -3.40835	SlogP: 4.5139	Reactive groups: 0

Topological Properties
Globularity: 0.0527665	Sterimol/B1: 2.91418	Sterimol/B2: 3.36189	Sterimol/B3: 3.43783
Sterimol/B4: 10.3057	Sterimol/L: 16.4882

Surface and Volume Properties
Accessible surface: 603.669	Positive charged surface: 438.235	Negative charged surface: 165.434	Volume: 357.625
Hydrophobic surface: 515.794	Hydrophilic surface: 87.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.